6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc

C19H19N7O4Zn — CID 170438089

IUPAC6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc
SMILESCOc1c(Nc2cc(C3(C(N)=O)CC3)nnc2C(=O)O)cccc1-c1ncn(C)n1.[Zn]
InChIInChI=1S/C19H19N7O4.Zn/c1-26-9-21-16(25-26)10-4-3-5-11(15(10)30-2)22-12-8-13(19(6-7-19)18(20)29)23-24-14(12)17(27)28;/h3-5,8-9H,6-7H2,1-2H3,(H2,20,29)(H,22,23)(H,27,28);
InChIKeyHWABSMIJPBEMJH-UHFFFAOYSA-N
MW474.80 g/mol
LogP1.24
Rot. Bonds7

About 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc

6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc (PubChem CID 170438089) has the molecular formula C19H19N7O4Zn and a molecular weight of 474.80 g/mol. Its IUPAC name is 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc.

Molecular Properties

Compound Name6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc
PubChem CID170438089
Molecular FormulaC19H19N7O4Zn
Molecular Weight474.80 g/mol
Exact Mass473.08
IUPAC Name6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc
SMILESCOc1c(Nc2cc(C3(C(N)=O)CC3)nnc2C(=O)O)cccc1-c1ncn(C)n1.[Zn]
InChIInChI=1S/C19H19N7O4.Zn/c1-26-9-21-16(25-26)10-4-3-5-11(15(10)30-2)22-12-8-13(19(6-7-19)18(20)29)23-24-14(12)17(27)28;/h3-5,8-9H,6-7H2,1-2H3,(H2,20,29)(H,22,23)(H,27,28);
InChIKeyHWABSMIJPBEMJH-UHFFFAOYSA-N
XLogP1.24
TPSA158.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.80
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(cycloprop-2-ene-1-carbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid
CID 163765686
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 159808982
6-chloro-4-[3-[1-(2-fluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 170439699
6-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 155270626
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-6-(3-methyl-2-oxoimidazol-1-yl)pyridazine-3-carboxamide
CID 162120099
6-[3-(4-hydroxy-4-methylpiperidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739252
1-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-[(1-methylpyrazol-4-yl)amino]-3-pyridinyl]ethanone
CID 166798864
6-[3-(azetidin-1-yl)propanoylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 170739182
6-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide;methane
CID 163894422
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-6-(3-methyl-2-oxoimidazolidin-1-yl)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 155270630
6-[(5-acetyl-2-pyridinyl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methylpyridazine-3-carboxamide
CID 175179670

Frequently Asked Questions

What is the IUPAC name of 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc?
The IUPAC name of 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc (CID 170438089) is 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc.
What is the SMILES notation for 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc?
The canonical SMILES for 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc is COc1c(Nc2cc(C3(C(N)=O)CC3)nnc2C(=O)O)cccc1-c1ncn(C)n1.[Zn].
What is the InChIKey of 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc?
The InChIKey is HWABSMIJPBEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4.Zn/c1-26-9-21-16(25-26)10-4-3-5-11(15(10)30-2)22-12-8-13(19(6-7-19)18(20)29)23-24-14(12)17(27)28;/h3-5,8-9H,6-7H2,1-2H3,(H2,20,29)(H,22,23)(H,27,28);.
What are the key properties of 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc?
6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc has a molecular weight of 474.80 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-carbamoylcyclopropyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxylic acid;zinc is sourced from PubChem (CID 170438089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).